N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide

• ChemBase ID: 328489
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(c2c(CNC(=O)Cc3ncccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c23-16-7-4-10-22(13-16)18-14(5-3-9-20-18)12-21-17(24)11-15-6-1-2-8-19-15/h1-3,5-6,8-9,16,23H,4,7,10-13H2,(H,21,24)
• InChIKey: FAJXRVPSAUWFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-2-(2-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47358412
• LogD (pH = 7.4): 1.1572936
• Log P: 1.18067
• Molar Refractivity: 92.2569 cm^3
• Polarizability: 35.09455 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -3.59
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5